(4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate

C6H3N3O9 — CID 67803736

IUPAC(4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1nc(OC(=O)O)nc(OC(=O)O)n1
InChIInChI=1S/C6H3N3O9/c10-4(11)16-1-7-2(17-5(12)13)9-3(8-1)18-6(14)15/h(H,10,11)(H,12,13)(H,14,15)
InChIKeyCHJGUPULARSCBG-UHFFFAOYSA-N
MW261.10 g/mol
LogP0.04
Rot. Bonds3

About (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate

(4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate (PubChem CID 67803736) has the molecular formula C6H3N3O9 and a molecular weight of 261.10 g/mol. Its IUPAC name is (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate
PubChem CID67803736
Molecular FormulaC6H3N3O9
Molecular Weight261.10 g/mol
Exact Mass260.99
IUPAC Name(4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1nc(OC(=O)O)nc(OC(=O)O)n1
InChIInChI=1S/C6H3N3O9/c10-4(11)16-1-7-2(17-5(12)13)9-3(8-1)18-6(14)15/h(H,10,11)(H,12,13)(H,14,15)
InChIKeyCHJGUPULARSCBG-UHFFFAOYSA-N
XLogP0.04
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate?
The IUPAC name of (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate (CID 67803736) is (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate.
What is the SMILES notation for (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate?
The canonical SMILES for (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate is O=C(O)Oc1nc(OC(=O)O)nc(OC(=O)O)n1.
What is the InChIKey of (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate?
The InChIKey is CHJGUPULARSCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O9/c10-4(11)16-1-7-2(17-5(12)13)9-3(8-1)18-6(14)15/h(H,10,11)(H,12,13)(H,14,15).
What are the key properties of (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate?
(4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate has a molecular weight of 261.10 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dicarboxyoxy-1,3,5-triazin-2-yl) hydrogen carbonate is sourced from PubChem (CID 67803736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).